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Home Page Flashcards 1-bromopropene C3H5Br structure - Flashcards

1-bromopropene C3H5Br structure – Flashcards

Flashcard maker : Bernice Cooper

Molecular Formula C3H5Br
Average mass 120.976 Da
Density 1.4±0.1 g/cm3
Boiling Point 58.8±9.0 °C at 760 mmHg
Flash Point -6.7±0.0 °C
Molar Refractivity 23.7±0.3 cm3
Polarizability 9.4±0.5 10-24cm3
Surface Tension 25.6±3.0 dyne/cm
Molar Volume 84.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties

    • Experimental Boiling Point:

      58 °C Alfa Aesar H25818

    • Experimental Flash Point:

      -34 °C Alfa Aesar H25818

    • Experimental Refraction Index:

      1.4545 Alfa Aesar H25818
  • Miscellaneous

    • Safety:

      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar H25818
      FLAMMABLE / IRRITANT Alfa Aesar H25818
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      581.4 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 590136; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 58.8±9.0 °C at 760 mmHg
Vapour Pressure: 219.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.9±3.0 kJ/mol
Flash Point: -6.7±0.0 °C
Index of Refraction: 1.471
Molar Refractivity: 23.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.74
ACD/KOC (pH 5.5): 272.64
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.74
ACD/KOC (pH 7.4): 272.64
Polar Surface Area: 0 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 25.6±3.0 dyne/cm
Molar Volume: 84.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™ 

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 85.19 (Adapted Stein & Brown method)
 Melting Pt (deg C): -79.40 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 78.6 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2208
 log Kow used: 1.94 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7274.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.93E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.667E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.94 (KowWin est)
 Log Kaw used: -0.103 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.043
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6438
 Biowin2 (Non-Linear Model) : 0.0410
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9608 (weeks )
 Biowin4 (Primary Survey Model) : 3.7086 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4618
 Biowin6 (MITI Non-Linear Model): 0.1905
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9685
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.01E+004 Pa (75.8 mm Hg)
 Log Koa (Koawin est ): 2.043
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.97E-010 
 Octanol/air (Koa) model: 2.71E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.07E-008 
 Mackay model : 2.37E-008 
 Octanol/air (Koa) model: 2.17E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.8000 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 16.7760 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 8.672 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 7.651 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.079625 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 0.159250 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 14.392 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 7.196 Days (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 1.72E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 43.79
 Log Koc: 1.641 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.791 (BCF = 6.185)
 log Kow used: 1.94 (estimated)

 Volatilization from Water:
 Henry LC: 0.0193 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.156 hours
 Half-Life from Model Lake : 104.8 hours (4.368 days)

 Removal In Wastewater Treatment:
 Total removal: 88.29 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 0.65 percent
 Total to Air: 87.61 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 18.8 16.5 1000 
 Water 74.4 360 1000 
 Soil 6.56 720 1000 
 Sediment 0.247 3.24e+003 0 
 Persistence Time: 83.3 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 85.19 (Adapted Stein & Brown method)
 Melting Pt (deg C): -79.40 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 78.6 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2208
 log Kow used: 1.94 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7274.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.93E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.667E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.94 (KowWin est)
 Log Kaw used: -0.103 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.043
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6438
 Biowin2 (Non-Linear Model) : 0.0410
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9608 (weeks )
 Biowin4 (Primary Survey Model) : 3.7086 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4618
 Biowin6 (MITI Non-Linear Model): 0.1905
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9685
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.01E+004 Pa (75.8 mm Hg)
 Log Koa (Koawin est ): 2.043
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.97E-010 
 Octanol/air (Koa) model: 2.71E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.07E-008 
 Mackay model : 2.37E-008 
 Octanol/air (Koa) model: 2.17E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.8000 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 16.7760 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 8.672 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 7.651 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.079625 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 0.159250 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 14.392 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 7.196 Days (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 1.72E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 43.79
 Log Koc: 1.641 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.791 (BCF = 6.185)
 log Kow used: 1.94 (estimated)

 Volatilization from Water:
 Henry LC: 0.0193 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.156 hours
 Half-Life from Model Lake : 104.8 hours (4.368 days)

 Removal In Wastewater Treatment:
 Total removal: 88.29 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 0.65 percent
 Total to Air: 87.61 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 18.8 16.5 1000 
 Water 74.4 360 1000 
 Soil 6.56 720 1000 
 Sediment 0.247 3.24e+003 0 
 Persistence Time: 83.3 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 85.19 (Adapted Stein & Brown method)
 Melting Pt (deg C): -79.40 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 78.6 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2208
 log Kow used: 1.94 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7274.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.93E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.667E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.94 (KowWin est)
 Log Kaw used: -0.103 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.043
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6438
 Biowin2 (Non-Linear Model) : 0.0410
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9608 (weeks )
 Biowin4 (Primary Survey Model) : 3.7086 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4618
 Biowin6 (MITI Non-Linear Model): 0.1905
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9685
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.01E+004 Pa (75.8 mm Hg)
 Log Koa (Koawin est ): 2.043
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.97E-010 
 Octanol/air (Koa) model: 2.71E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.07E-008 
 Mackay model : 2.37E-008 
 Octanol/air (Koa) model: 2.17E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.8000 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 16.7760 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 8.672 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 7.651 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.079625 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 0.159250 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 14.392 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 7.196 Days (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 1.72E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 43.79
 Log Koc: 1.641 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.791 (BCF = 6.185)
 log Kow used: 1.94 (estimated)

 Volatilization from Water:
 Henry LC: 0.0193 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.156 hours
 Half-Life from Model Lake : 104.8 hours (4.368 days)

 Removal In Wastewater Treatment:
 Total removal: 88.29 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 0.65 percent
 Total to Air: 87.61 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 18.8 16.5 1000 
 Water 74.4 360 1000 
 Soil 6.56 720 1000 
 Sediment 0.247 3.24e+003 0 
 Persistence Time: 83.3 hr

Click to predict properties on the Chemicalize site

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